Theory and modeling of emerging electronic systems

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This DG is for supporting my research program of quantum transport theory, nanoelectronic device physics, materials physics, and the associated developments of powerful modeling tools. The long-term goal is to achieve a comprehensive, universal, multi-physics and multi-scale framework which I call atomistic-TCAD: for atomic first principles-based technology computer aided design (TCAD). The purpose of the atomistic-TCAD is to quantitatively analyze and predict nonlinear and non-equilibrium quantum transport properties of realistic nanostructures from first principles without phenomenological and uncontrolled parameters.  Toward the long term goal, in the shorter term of the coming NSERC DG cycle, my proposed theoretical and methodological developments have four areas. (1) For materials physics, Kohn-Sham (KS) density functional theory (DFT) is widely used. We have achieved a significant breakthrough for solving the size problem of KS-DFT in the last DG, by innovating a new KS-DFT methodology named RESCU which can routinely solve systems involving many thousands of atoms, on modest computer resources. An extremely important next step is to achieve long time scales for RESCU based ab initio molecular dynamics (AIMD). (2) In materials informatics (MI), we shall solve the challenging problem of automatic selection of material descriptors such that our machine learning (ML) assisted MI can be much widely applied to electronic materials. (3) For investigating quantum transport, the state-of-art formalism is by carrying out DFT within the nonequilibrium Green's function (NEGF) - invented by us before. Here, we will develop methods for investigating strong electron-electron correlation in materials with atomic disorder under nonequilibrium conditions. (4) Based on these, a wide range of fundamentally interesting and practically important issues will be investigated: quantum transport properties of low-power switching devices, novel 2D materials, topological states in morie superlattices, surface sciences, etc. Our research program continues to push the frontier of emerging electronic materials and devices. This DG is at the heart of nanoelectronic device physics and materials physics which allows us to move toward the exciting scenario of the universal atomistic-TCAD framework of quantum transport theory and modeling. We shall investigate and solve many important issues of emerging electronic materials and novel nanoelectronics devices, we will develop new formulations and new software, and we will generate new IPs. With a strong support from NSERC, I am confident that we will continue to achieve groundbreaking discovery and broad impact to nanoelectronics and nanotechnology, to train HQP in natural science and engineering, and to make significant and concrete contributions to Canadian economy.